6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole

C27H19FN6S — CID 23537596

IUPAC6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
SMILES[C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6S/c1-29-12-2-3-26-32-22-10-6-18(13-24(22)35-26)23-15-30-25-11-7-19(16-34(23)25)21-14-31-33-27(21)17-4-8-20(28)9-5-17/h4-11,13-16H,2-3,12H2,(H,31,33)
InChIKeyMOWUAFGAUVDILL-UHFFFAOYSA-N
MW478.56 g/mol
LogP6.66
Rot. Bonds6

About 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole

6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole (PubChem CID 23537596) has the molecular formula C27H19FN6S and a molecular weight of 478.56 g/mol. Its IUPAC name is 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole.

Molecular Properties

Compound Name6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
PubChem CID23537596
Molecular FormulaC27H19FN6S
Molecular Weight478.56 g/mol
Exact Mass478.14
IUPAC Name6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole
SMILES[C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1
InChIInChI=1S/C27H19FN6S/c1-29-12-2-3-26-32-22-10-6-18(13-24(22)35-26)23-15-30-25-11-7-19(16-34(23)25)21-14-31-33-27(21)17-4-8-20(28)9-5-17/h4-11,13-16H,2-3,12H2,(H,31,33)
InChIKeyMOWUAFGAUVDILL-UHFFFAOYSA-N
XLogP6.66
TPSA63.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.56
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The IUPAC name of 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole (CID 23537596) is 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole.
What is the SMILES notation for 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The canonical SMILES for 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole is [C-]#[N+]CCCc1nc2ccc(-c3cnc4ccc(-c5cn[nH]c5-c5ccc(F)cc5)cn34)cc2s1.
What is the InChIKey of 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
The InChIKey is MOWUAFGAUVDILL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19FN6S/c1-29-12-2-3-26-32-22-10-6-18(13-24(22)35-26)23-15-30-25-11-7-19(16-34(23)25)21-14-31-33-27(21)17-4-8-20(28)9-5-17/h4-11,13-16H,2-3,12H2,(H,31,33).
What are the key properties of 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole?
6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole has a molecular weight of 478.56 g/mol, XLogP of 6.66, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]imidazo[1,2-a]pyridin-3-yl]-2-(3-isocyanopropyl)-1,3-benzothiazole is sourced from PubChem (CID 23537596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).